4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine

C19H20F3N5O — CID 66598081

IUPAC4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)28-15-3-1-2-12(10-15)16-11-24-27-9-8-17(26-18(16)27)25-14-6-4-13(23)5-7-14/h1-3,8-11,13-14H,4-7,23H2,(H,25,26)
InChIKeyWPMKCHOCXWTADK-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.98
Rot. Bonds4

About 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine

4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine (PubChem CID 66598081) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
PubChem CID66598081
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)28-15-3-1-2-12(10-15)16-11-24-27-9-8-17(26-18(16)27)25-14-6-4-13(23)5-7-14/h1-3,8-11,13-14H,4-7,23H2,(H,25,26)
InChIKeyWPMKCHOCXWTADK-UHFFFAOYSA-N
XLogP3.98
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine (CID 66598081) is 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The InChIKey is WPMKCHOCXWTADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-19(21,22)28-15-3-1-2-12(10-15)16-11-24-27-9-8-17(26-18(16)27)25-14-6-4-13(23)5-7-14/h1-3,8-11,13-14H,4-7,23H2,(H,25,26).
What are the key properties of 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine has a molecular weight of 391.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66598081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).